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Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects

  • Juan I. RodríguezEmail author
  • Maria I. Baltazar-Méndez
  • Jochen Autschbach
  • F.L. Castillo-Alvarado
Regular Article
Part of the following topical collections:
  1. Topical issue: ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters

Abstract

In this work, we extend our recent study [J.I. Rodríguez, J. Autschbach, F.L. Castillo-Alvarado, M.I. Baltazar-Méndez, J. Chem. Phys. 135, 034109 (2011)] to quantify the isomer structure effects on the atom-in-cluster polarizabilities of medium size gold clusters Au (n = 6, 12, 20, 34, 54). For three isomers for each cluster size, a density functional perturbation theory calculation was performed to compute the cluster polarizability and the polarizability of each atom in the cluster using Bader’s “quantum theory of atoms in molecules” formalism. The cluster polarizability tensor is expressed as a sum of the atom-in-cluster atomic tensors. We found that the strong quadratic correlation (R 2 = 0.98) in the isotropic polarizability of atoms in the cluster and their distance to the cluster center of mass reported before holds independently of the cluster structure.

Keywords

Gold Cluster Isomer Structure Polarizability Tensor Gold Nanoclusters Cluster Polarizability 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Juan I. Rodríguez
    • 1
    Email author
  • Maria I. Baltazar-Méndez
    • 1
  • Jochen Autschbach
    • 2
  • F.L. Castillo-Alvarado
    • 1
  1. 1.Escuela Superior de Física y Matemáticas, Instituto Politécnico NacionalMéxico D.F.Mexico
  2. 2.Department of ChemistryUniversity at Buffalo, State University of New YorkBuffaloNew YorkUSA

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